Structure of PDB 4lcf Chain A Binding Site BS02

Receptor Information
>4lcf Chain A (length=298) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMR
Ligand information
Ligand ID1WL
InChIInChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyAEXNUUIGAXOZGM-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NO
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO
ACDLabs 12.01O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3
FormulaC23 H19 N5 O3
NameNalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
ChEMBLCHEMBL2420197
DrugBank
ZINCZINC000095920730
PDB chain4lcf Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lcf Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors.
Resolution1.599 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		E77 T190 F191 I197 G209 S210 H237 D241 H264
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.108: UDP-3-O-acyl-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0103117 UDP-3-O-acyl-N-acetylglucosamine deacetylase activity
Biological Process
GO:0006796 phosphate-containing compound metabolic process
GO:0009245 lipid A biosynthetic process
GO:0019637 organophosphate metabolic process
GO:1901135 carbohydrate derivative metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4lcf, PDBe:4lcf, PDBj:4lcf
PDBsum4lcf
PubMed23914798
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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